(E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one

C16H24O — CID 15947946

IUPAC(E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one
SMILESC=C(/C=C\C)CC1(/C=C/C(C)=O)CCCCC1
InChIInChI=1S/C16H24O/c1-4-8-14(2)13-16(12-9-15(3)17)10-6-5-7-11-16/h4,8-9,12H,2,5-7,10-11,13H2,1,3H3/b8-4-,12-9+
InChIKeyJAHVFRWDEDFCJI-FKUTWVGOSA-N
MW232.37 g/mol
LogP4.60
Rot. Bonds5

About (E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one

(E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one (PubChem CID 15947946) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one
PubChem CID15947946
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one
SMILESC=C(/C=C\C)CC1(/C=C/C(C)=O)CCCCC1
InChIInChI=1S/C16H24O/c1-4-8-14(2)13-16(12-9-15(3)17)10-6-5-7-11-16/h4,8-9,12H,2,5-7,10-11,13H2,1,3H3/b8-4-,12-9+
InChIKeyJAHVFRWDEDFCJI-FKUTWVGOSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one
CID 15947838
2-chloropenta-1,3-diene;pent-3-en-2-one
CID 163430879
1-(2-methylprop-2-enyl)cyclopentane-1-carbaldehyde
CID 130730351
pent-3-en-2-one
CID 12248
1-(2-methylprop-2-enyl)cyclobutane-1-carbaldehyde
CID 131051528
1-[(E)-2-oxopent-3-enyl]cyclohexane-1-carbonitrile
CID 13440740
(Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid
CID 10442666
(Z)-1-(1-methylcyclohexyl)pent-2-ene-1,4-dione
CID 67615765
ethane;methane;(E)-pent-3-en-2-one
CID 157296022
ethene;(Z)-2-methylidenepent-3-ene-1-thiol
CID 164863550
ethane;[1-[(E)-prop-1-enyl]cyclopentyl]methanol
CID 143807003
(E)-N-[(1-methylcyclohexyl)methyl]but-2-enamide
CID 103753261

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one?
The IUPAC name of (E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one (CID 15947946) is (E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one is C=C(/C=C\C)CC1(/C=C/C(C)=O)CCCCC1.
What is the InChIKey of (E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one?
The InChIKey is JAHVFRWDEDFCJI-FKUTWVGOSA-N. The full InChI is InChI=1S/C16H24O/c1-4-8-14(2)13-16(12-9-15(3)17)10-6-5-7-11-16/h4,8-9,12H,2,5-7,10-11,13H2,1,3H3/b8-4-,12-9+.
What are the key properties of (E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one?
(E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one has a molecular weight of 232.37 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 15947946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).